Title of article
NWChem for materials science
Author/Authors
Aprà، نويسنده , , Edoardo and Bylaska، نويسنده , , Eric J and Dean، نويسنده , , David J and Fortunelli، نويسنده , , Alessandro and Gao، نويسنده , , Fei and Krsti?، نويسنده , , Predrag S and Wells، نويسنده , , Jack C and Windus، نويسنده , , Theresa L، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2003
Pages
13
From page
209
To page
221
Abstract
This paper focuses on describing the computational chemistry software, NWChem, and its use in materials science research. The current functionalities and capabilities are outlined, as well as future features. Specific computational examples are given to show the flexibility and usefulness of NWChem to answering materials science problems.
Keywords
Cluster , Defects , DFT , Parallel computing , molecular electronics , Electronic structure
Journal title
Computational Materials Science
Serial Year
2003
Journal title
Computational Materials Science
Record number
1680084
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